1-{2-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 863490
• Molecular Formular: C19H17Cl2NO3
• Molecular Mass: 378.24918
• Monoisotopic Mass: 377.05854877
• SMILES: C(=O)(N1CC(c2cc(c(cc2)Cl)Cl)OCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H17Cl2NO3/c1-12(23)14-4-2-3-5-15(14)19(24)22-8-9-25-18(11-22)13-6-7-16(20)17(21)10-13/h2-7,10,18H,8-9,11H2,1H3
• InChIKey: OGKCBYIEPUDSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]phenyl}ethanone
• Synonyms: 1-(2-{[2-(3,4-dichlorophenyl)morpholin-4-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4788065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6027148
• LogD (pH = 7.4): 3.6027148
• Log P: 3.6027148
• Molar Refractivity: 98.2995 cm^3
• Polarizability: 37.623295 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.59
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3